3-(4-chloro-2-nitrophenyl)-N,4-dimethylpentan-2-amine

C13H19ClN2O2 — CID 63198061

IUPAC3-(4-chloro-2-nitrophenyl)-N,4-dimethylpentan-2-amine
SMILESCNC(C)C(c1ccc(Cl)cc1[N+](=O)[O-])C(C)C
InChIInChI=1S/C13H19ClN2O2/c1-8(2)13(9(3)15-4)11-6-5-10(14)7-12(11)16(17)18/h5-9,13,15H,1-4H3
InChIKeyWNMWBWIXDUERES-UHFFFAOYSA-N
MW270.76 g/mol
LogP3.60
Rot. Bonds5

About 3-(4-chloro-2-nitrophenyl)-N,4-dimethylpentan-2-amine

3-(4-chloro-2-nitrophenyl)-N,4-dimethylpentan-2-amine (PubChem CID 63198061) has the molecular formula C13H19ClN2O2 and a molecular weight of 270.76 g/mol. Its IUPAC name is 3-(4-chloro-2-nitrophenyl)-N,4-dimethylpentan-2-amine.

Molecular Properties

Compound Name3-(4-chloro-2-nitrophenyl)-N,4-dimethylpentan-2-amine
PubChem CID63198061
Molecular FormulaC13H19ClN2O2
Molecular Weight270.76 g/mol
Exact Mass270.11
IUPAC Name3-(4-chloro-2-nitrophenyl)-N,4-dimethylpentan-2-amine
SMILESCNC(C)C(c1ccc(Cl)cc1[N+](=O)[O-])C(C)C
InChIInChI=1S/C13H19ClN2O2/c1-8(2)13(9(3)15-4)11-6-5-10(14)7-12(11)16(17)18/h5-9,13,15H,1-4H3
InChIKeyWNMWBWIXDUERES-UHFFFAOYSA-N
XLogP3.60
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-1-(3-chlorobutan-2-yl)-2-nitrobenzene
CID 63203253
1-(2-chloro-4-methylpentan-3-yl)-4-iodo-2-nitrobenzene
CID 66081366
1-[1-[(4-chloro-2-nitrophenyl)methyl]cyclopropyl]-N-methylethanamine
CID 106797699
1-(4-chloro-2-nitrophenyl)-N,3,3-trimethylbutan-2-amine
CID 63198002
2-(5-chloro-2-nitrophenyl)-N-methylpentan-3-amine
CID 115472081
(2R)-2-amino-2-(4-chloro-2-nitrophenyl)acetonitrile
CID 131015148
4-chloro-N-(2-methylpentan-3-yl)-2-nitroaniline
CID 43781661
N,4-dimethyl-3-(3-nitro-2-pyridinyl)pentan-2-amine
CID 55161032
3-chloro-1-(4-chloro-2-nitrophenyl)propane-1,2-diol
CID 171862476
methyl 4-(4-chloro-2-nitrophenyl)-3,4-dihydroxybutanoate
CID 171896033
4-chloro-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-nitrobenzamide
CID 9441513
3-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-4-nitroaniline
CID 82865314

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-nitrophenyl)-N,4-dimethylpentan-2-amine?
The IUPAC name of 3-(4-chloro-2-nitrophenyl)-N,4-dimethylpentan-2-amine (CID 63198061) is 3-(4-chloro-2-nitrophenyl)-N,4-dimethylpentan-2-amine.
What is the SMILES notation for 3-(4-chloro-2-nitrophenyl)-N,4-dimethylpentan-2-amine?
The canonical SMILES for 3-(4-chloro-2-nitrophenyl)-N,4-dimethylpentan-2-amine is CNC(C)C(c1ccc(Cl)cc1[N+](=O)[O-])C(C)C.
What is the InChIKey of 3-(4-chloro-2-nitrophenyl)-N,4-dimethylpentan-2-amine?
The InChIKey is WNMWBWIXDUERES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O2/c1-8(2)13(9(3)15-4)11-6-5-10(14)7-12(11)16(17)18/h5-9,13,15H,1-4H3.
What are the key properties of 3-(4-chloro-2-nitrophenyl)-N,4-dimethylpentan-2-amine?
3-(4-chloro-2-nitrophenyl)-N,4-dimethylpentan-2-amine has a molecular weight of 270.76 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-nitrophenyl)-N,4-dimethylpentan-2-amine is sourced from PubChem (CID 63198061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).